Y82
Summary
| Name: | 5-[(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one |
| Formula: | C17 H20 N4 O |
| Formal charge: | 0 |
| Formula weight: | 296.367 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one |
| OpenEye OEToolkits | 2.0.7 | 10-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-2,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1c2cccc3[NH]nc(CCN1C1CN4CCC1CC4)c23 |
| InChI | InChI | 1.06 | InChI=1S/C17H20N4O/c22-17-12-2-1-3-13-16(12)14(19-18-13)6-9-21(17)15-10-20-7-4-11(15)5-8-20/h1-3,11,15H,4-10H2,(H,18,19)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | WHLXDRXTKZLGFK-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1N(CCc2n[nH]c3cccc1c23)[C@@H]4CN5CCC4CC5 |
| SMILES | CACTVS | 3.385 | O=C1N(CCc2n[nH]c3cccc1c23)[CH]4CN5CCC4CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@@H]4CN5CCC4CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c3c(c1)[nH]nc3CCN(C2=O)C4CN5CCC4CC5 |
